(2S)-N-(benzylcarbamoyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide

C21H26ClN4O2+ — CID 9442798

IUPAC(2S)-N-(benzylcarbamoyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)NC(=O)NCc1ccccc1)[NH+]1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H25ClN4O2/c1-16(20(27)24-21(28)23-15-17-6-3-2-4-7-17)25-10-12-26(13-11-25)19-9-5-8-18(22)14-19/h2-9,14,16H,10-13,15H2,1H3,(H2,23,24,27,28)/p+1/t16-/m0/s1
InChIKeyWBKHJFIVOUJRLO-INIZCTEOSA-O
MW401.92 g/mol
LogP1.46
Rot. Bonds5

About (2S)-N-(benzylcarbamoyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide

(2S)-N-(benzylcarbamoyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 9442798) has the molecular formula C21H26ClN4O2+ and a molecular weight of 401.92 g/mol. Its IUPAC name is (2S)-N-(benzylcarbamoyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(benzylcarbamoyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide
PubChem CID9442798
Molecular FormulaC21H26ClN4O2+
Molecular Weight401.92 g/mol
Exact Mass401.17
IUPAC Name(2S)-N-(benzylcarbamoyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)NC(=O)NCc1ccccc1)[NH+]1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H25ClN4O2/c1-16(20(27)24-21(28)23-15-17-6-3-2-4-7-17)25-10-12-26(13-11-25)19-9-5-8-18(22)14-19/h2-9,14,16H,10-13,15H2,1H3,(H2,23,24,27,28)/p+1/t16-/m0/s1
InChIKeyWBKHJFIVOUJRLO-INIZCTEOSA-O
XLogP1.46
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(benzylcarbamoyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 9250301
(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-methoxyethyl)propanamide
CID 9442622
(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8529813
(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(3,5-dichlorophenyl)propanamide
CID 2454279
(2R)-N-(benzylcarbamoyl)-2-(4-phenylpiperazin-1-yl)propanamide
CID 9250304
(2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide
CID 9442700
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 8529789
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 8529804
(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)propanamide
CID 9442654
N-[(2S)-1-[(3-chlorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 52897823
N-benzyl-1-(3-chlorophenyl)piperidine-4-carboxamide
CID 17152955
N-[(3-chlorophenyl)methyl]-4-phenylpiperazine-1-carboxamide
CID 110301195

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(benzylcarbamoyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-(benzylcarbamoyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide (CID 9442798) is (2S)-N-(benzylcarbamoyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(benzylcarbamoyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(benzylcarbamoyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide is C[C@@H](C(=O)NC(=O)NCc1ccccc1)[NH+]1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of (2S)-N-(benzylcarbamoyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is WBKHJFIVOUJRLO-INIZCTEOSA-O. The full InChI is InChI=1S/C21H25ClN4O2/c1-16(20(27)24-21(28)23-15-17-6-3-2-4-7-17)25-10-12-26(13-11-25)19-9-5-8-18(22)14-19/h2-9,14,16H,10-13,15H2,1H3,(H2,23,24,27,28)/p+1/t16-/m0/s1.
What are the key properties of (2S)-N-(benzylcarbamoyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide?
(2S)-N-(benzylcarbamoyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 401.92 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(benzylcarbamoyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 9442798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).